12-oxa-2,3,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-13-one

• ChemBase ID: 266481
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c12n3c(ncc1CCOC2=O)ccn3
• Canonical SMILES: O=C1OCCc2c1n1nccc1nc2
• InChI: InChI=1S/C9H7N3O2/c13-9-8-6(2-4-14-9)5-10-7-1-3-11-12(7)8/h1,3,5H,2,4H2
• InChIKey: PJWYZOOXLDNGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• IUPAC Traditional name: 12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• Synonyms: 12-oxa-2,3,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7-tetraen-13-one

Database IDs

• MDL Number: MFCD15209678
• PubChem SID: 164322391
• PubChem CID: 47002712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4163246
• LogD (pH = 7.4): 0.41633904
• Log P: 0.41633922
• Molar Refractivity: 58.986 cm^3
• Polarizability: 17.993246 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.655

Product Information

• Purity: 95%